1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Star0
Identification
- Generic Name
- 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
- DrugBank Accession Number
- DB08054
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.3491
Monoisotopic: 304.143644542 - Chemical Formula
- C17H16N6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Not Available
- Direct Parent
- Quinolines and derivatives
- Alternative Parents
- Pyrazolo[3,4-d]pyrimidines / Aminopyrimidines and derivatives / Pyridines and derivatives / Imidolactams / Benzenoids / Pyrazoles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Imidolactam / Organic nitrogen compound show 9 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GEZALMMCQYDFML-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
- IUPAC Name
- 1-(propan-2-yl)-3-(quinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
- SMILES
- CC(C)N1N=C(C2=C(N)N=CN=C12)C1=CC2=CC=CN=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24905152
- PubChem Substance
- 99444525
- ChemSpider
- 24605261
- BindingDB
- 36407
- ChEMBL
- CHEMBL1233882
- ZINC
- ZINC000020148983
- PDBe Ligand
- KS5
- PDB Entries
- 3en6
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0616 mg/mL ALOGPS logP 2.58 ALOGPS logP 2.59 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 19.66 Chemaxon pKa (Strongest Basic) 4.38 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.51 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 100.77 m3·mol-1 Chemaxon Polarizability 33.07 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9455 Caco-2 permeable + 0.6798 P-glycoprotein substrate Non-substrate 0.673 P-glycoprotein inhibitor I Non-inhibitor 0.8495 P-glycoprotein inhibitor II Non-inhibitor 0.633 Renal organic cation transporter Non-inhibitor 0.7982 CYP450 2C9 substrate Non-substrate 0.8436 CYP450 2D6 substrate Non-substrate 0.9039 CYP450 3A4 substrate Non-substrate 0.5097 CYP450 1A2 substrate Inhibitor 0.8945 CYP450 2C9 inhibitor Non-inhibitor 0.7636 CYP450 2D6 inhibitor Non-inhibitor 0.8549 CYP450 2C19 inhibitor Inhibitor 0.8729 CYP450 3A4 inhibitor Non-inhibitor 0.8372 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7118 Ames test AMES toxic 0.7927 Carcinogenicity Non-carcinogens 0.8451 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.2311 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9705 hERG inhibition (predictor II) Non-inhibitor 0.7247
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0036-2190000000-9485328a96f0e5fe16ea Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0009000000-42741c2c732e5c2ceeba Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-5b9e4bc3ac9433b8dd92 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0119000000-4f4e4f47a78b3de19f20 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0bt9-0059000000-f5f759bf0be049a645e6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053r-0970000000-911434a320871ea4e3d3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0239-0190000000-14300a5068ee68856f9a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.70921 predictedDeepCCS 1.0 (2019) [M+H]+ 172.0672 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.92004 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sh3/sh2 adaptor activity
- Specific Function
- Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
- Gene Name
- SRC
- Uniprot ID
- P12931
- Uniprot Name
- Proto-oncogene tyrosine-protein kinase Src
- Molecular Weight
- 59834.295 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52